USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 145 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -118:sc=-0.000247 (180deg=-0.123) USER MOD Single : A 10 GLN : amide:sc=-0.00643 X(o=-0.0064,f=-0.0064) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc=-0.000378 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 1.478 0.117 0.883 1.00 23.10 N ATOM 2 CA LEU A 1 2.306 0.463 -0.268 1.00 32.15 C ATOM 3 C LEU A 1 2.362 -0.690 -1.265 1.00 35.25 C ATOM 4 O LEU A 1 2.863 -1.770 -0.953 1.00 64.32 O ATOM 5 CB LEU A 1 3.720 0.827 0.188 1.00 51.44 C ATOM 6 CG LEU A 1 4.720 1.150 -0.923 1.00 23.10 C ATOM 7 CD1 LEU A 1 4.613 2.611 -1.330 1.00 42.30 C ATOM 8 CD2 LEU A 1 6.137 0.821 -0.476 1.00 43.23 C ATOM 0 H1 LEU A 1 1.455 0.917 1.547 1.00 23.10 H new ATOM 0 H2 LEU A 1 0.511 -0.096 0.564 1.00 23.10 H new ATOM 0 H3 LEU A 1 1.877 -0.717 1.359 1.00 23.10 H new ATOM 0 HA LEU A 1 1.857 1.324 -0.762 1.00 32.15 H new ATOM 0 HB2 LEU A 1 3.656 1.688 0.853 1.00 51.44 H new ATOM 0 HB3 LEU A 1 4.115 -0.001 0.776 1.00 51.44 H new ATOM 0 HG LEU A 1 4.482 0.535 -1.791 1.00 23.10 H new ATOM 0 HD11 LEU A 1 5.332 2.822 -2.121 1.00 42.30 H new ATOM 0 HD12 LEU A 1 3.605 2.815 -1.692 1.00 42.30 H new ATOM 0 HD13 LEU A 1 4.825 3.245 -0.469 1.00 42.30 H new ATOM 0 HD21 LEU A 1 6.836 1.057 -1.279 1.00 43.23 H new ATOM 0 HD22 LEU A 1 6.386 1.410 0.407 1.00 43.23 H new ATOM 0 HD23 LEU A 1 6.206 -0.240 -0.235 1.00 43.23 H new ATOM 20 N VAL A 2 1.844 -0.453 -2.466 1.00 4.51 N ATOM 21 CA VAL A 2 1.838 -1.470 -3.510 1.00 42.24 C ATOM 22 C VAL A 2 2.683 -1.038 -4.703 1.00 45.23 C ATOM 23 O VAL A 2 3.158 -1.871 -5.475 1.00 74.24 O ATOM 24 CB VAL A 2 0.407 -1.771 -3.992 1.00 35.12 C ATOM 25 CG1 VAL A 2 0.413 -2.896 -5.015 1.00 71.25 C ATOM 26 CG2 VAL A 2 -0.490 -2.117 -2.813 1.00 21.34 C ATOM 0 H VAL A 2 1.423 0.435 -2.740 1.00 4.51 H new ATOM 0 HA VAL A 2 2.265 -2.373 -3.074 1.00 42.24 H new ATOM 0 HB VAL A 2 0.009 -0.877 -4.473 1.00 35.12 H new ATOM 0 HG11 VAL A 2 -0.607 -3.094 -5.344 1.00 71.25 H new ATOM 0 HG12 VAL A 2 1.020 -2.605 -5.872 1.00 71.25 H new ATOM 0 HG13 VAL A 2 0.830 -3.796 -4.563 1.00 71.25 H new ATOM 0 HG21 VAL A 2 -1.498 -2.327 -3.172 1.00 21.34 H new ATOM 0 HG22 VAL A 2 -0.096 -2.996 -2.302 1.00 21.34 H new ATOM 0 HG23 VAL A 2 -0.520 -1.277 -2.119 1.00 21.34 H new ATOM 36 N ARG A 3 2.869 0.270 -4.848 1.00 14.35 N ATOM 37 CA ARG A 3 3.657 0.814 -5.947 1.00 74.33 C ATOM 38 C ARG A 3 5.023 0.140 -6.022 1.00 24.42 C ATOM 39 O ARG A 3 5.529 -0.143 -7.108 1.00 60.22 O ATOM 40 CB ARG A 3 3.830 2.325 -5.781 1.00 34.40 C ATOM 41 CG ARG A 3 2.553 3.114 -6.020 1.00 72.22 C ATOM 42 CD ARG A 3 2.623 4.493 -5.384 1.00 11.05 C ATOM 43 NE ARG A 3 1.404 5.264 -5.612 1.00 51.14 N ATOM 44 CZ ARG A 3 1.304 6.568 -5.378 1.00 62.24 C ATOM 45 NH1 ARG A 3 2.346 7.243 -4.912 1.00 33.53 N ATOM 46 NH2 ARG A 3 0.161 7.199 -5.612 1.00 12.52 N ATOM 0 H ARG A 3 2.484 0.973 -4.217 1.00 14.35 H new ATOM 0 HA ARG A 3 3.122 0.617 -6.876 1.00 74.33 H new ATOM 0 HB2 ARG A 3 4.192 2.532 -4.774 1.00 34.40 H new ATOM 0 HB3 ARG A 3 4.597 2.673 -6.473 1.00 34.40 H new ATOM 0 HG2 ARG A 3 2.381 3.215 -7.092 1.00 72.22 H new ATOM 0 HG3 ARG A 3 1.704 2.566 -5.611 1.00 72.22 H new ATOM 0 HD2 ARG A 3 2.791 4.390 -4.312 1.00 11.05 H new ATOM 0 HD3 ARG A 3 3.477 5.036 -5.790 1.00 11.05 H new ATOM 0 HE ARG A 3 0.584 4.774 -5.971 1.00 51.14 H new ATOM 0 HH11 ARG A 3 3.227 6.761 -4.732 1.00 33.53 H new ATOM 0 HH12 ARG A 3 2.267 8.244 -4.733 1.00 33.53 H new ATOM 0 HH21 ARG A 3 -0.642 6.683 -5.972 1.00 12.52 H new ATOM 0 HH22 ARG A 3 0.085 8.200 -5.432 1.00 12.52 H new ATOM 60 N TYR A 4 5.616 -0.114 -4.860 1.00 70.34 N ATOM 61 CA TYR A 4 6.925 -0.752 -4.794 1.00 24.32 C ATOM 62 C TYR A 4 6.827 -2.131 -4.148 1.00 63.23 C ATOM 63 O TYR A 4 7.015 -3.154 -4.808 1.00 31.21 O ATOM 64 CB TYR A 4 7.903 0.123 -4.007 1.00 71.25 C ATOM 65 CG TYR A 4 7.855 1.583 -4.395 1.00 51.44 C ATOM 66 CD1 TYR A 4 8.314 2.008 -5.636 1.00 55.04 C ATOM 67 CD2 TYR A 4 7.352 2.539 -3.521 1.00 21.20 C ATOM 68 CE1 TYR A 4 8.272 3.342 -5.995 1.00 64.51 C ATOM 69 CE2 TYR A 4 7.306 3.874 -3.872 1.00 13.13 C ATOM 70 CZ TYR A 4 7.767 4.271 -5.110 1.00 21.44 C ATOM 71 OH TYR A 4 7.724 5.600 -5.462 1.00 71.02 O ATOM 0 H TYR A 4 5.211 0.112 -3.952 1.00 70.34 H new ATOM 0 HA TYR A 4 7.294 -0.873 -5.813 1.00 24.32 H new ATOM 0 HB2 TYR A 4 7.685 0.031 -2.943 1.00 71.25 H new ATOM 0 HB3 TYR A 4 8.915 -0.252 -4.158 1.00 71.25 H new ATOM 0 HD1 TYR A 4 8.710 1.283 -6.332 1.00 55.04 H new ATOM 0 HD2 TYR A 4 6.991 2.233 -2.550 1.00 21.20 H new ATOM 0 HE1 TYR A 4 8.633 3.655 -6.964 1.00 64.51 H new ATOM 0 HE2 TYR A 4 6.911 4.604 -3.181 1.00 13.13 H new ATOM 0 HH TYR A 4 7.339 6.121 -4.727 1.00 71.02 H new ATOM 81 N THR A 5 6.531 -2.151 -2.852 1.00 61.24 N ATOM 82 CA THR A 5 6.408 -3.403 -2.116 1.00 0.33 C ATOM 83 C THR A 5 5.497 -3.240 -0.904 1.00 60.33 C ATOM 84 O THR A 5 5.367 -2.147 -0.354 1.00 50.52 O ATOM 85 CB THR A 5 7.782 -3.915 -1.645 1.00 63.13 C ATOM 86 OG1 THR A 5 7.656 -5.240 -1.116 1.00 4.40 O ATOM 87 CG2 THR A 5 8.370 -2.994 -0.587 1.00 32.14 C ATOM 0 H THR A 5 6.372 -1.314 -2.291 1.00 61.24 H new ATOM 0 HA THR A 5 5.972 -4.131 -2.800 1.00 0.33 H new ATOM 0 HB THR A 5 8.453 -3.930 -2.504 1.00 63.13 H new ATOM 0 HG1 THR A 5 8.534 -5.559 -0.820 1.00 4.40 H new ATOM 0 HG21 THR A 5 9.340 -3.377 -0.270 1.00 32.14 H new ATOM 0 HG22 THR A 5 8.492 -1.994 -1.003 1.00 32.14 H new ATOM 0 HG23 THR A 5 7.699 -2.951 0.271 1.00 32.14 H new ATOM 95 N LYS A 6 4.868 -4.336 -0.492 1.00 51.50 N ATOM 96 CA LYS A 6 3.970 -4.316 0.656 1.00 33.14 C ATOM 97 C LYS A 6 4.659 -3.712 1.876 1.00 72.31 C ATOM 98 O LYS A 6 4.018 -3.076 2.713 1.00 72.41 O ATOM 99 CB LYS A 6 3.489 -5.733 0.978 1.00 3.02 C ATOM 100 CG LYS A 6 2.275 -6.161 0.173 1.00 73.11 C ATOM 101 CD LYS A 6 0.980 -5.778 0.870 1.00 21.52 C ATOM 102 CE LYS A 6 -0.018 -5.168 -0.102 1.00 65.12 C ATOM 103 NZ LYS A 6 -0.955 -6.188 -0.648 1.00 61.24 N ATOM 0 H LYS A 6 4.964 -5.249 -0.936 1.00 51.50 H new ATOM 0 HA LYS A 6 3.110 -3.696 0.402 1.00 33.14 H new ATOM 0 HB2 LYS A 6 4.303 -6.434 0.793 1.00 3.02 H new ATOM 0 HB3 LYS A 6 3.250 -5.794 2.040 1.00 3.02 H new ATOM 0 HG2 LYS A 6 2.309 -5.698 -0.813 1.00 73.11 H new ATOM 0 HG3 LYS A 6 2.301 -7.240 0.019 1.00 73.11 H new ATOM 0 HD2 LYS A 6 0.542 -6.660 1.336 1.00 21.52 H new ATOM 0 HD3 LYS A 6 1.192 -5.067 1.669 1.00 21.52 H new ATOM 0 HE2 LYS A 6 -0.586 -4.387 0.403 1.00 65.12 H new ATOM 0 HE3 LYS A 6 0.519 -4.692 -0.923 1.00 65.12 H new ATOM 0 HZ1 LYS A 6 -1.619 -5.732 -1.306 1.00 61.24 H new ATOM 0 HZ2 LYS A 6 -0.416 -6.920 -1.152 1.00 61.24 H new ATOM 0 HZ3 LYS A 6 -1.486 -6.625 0.132 1.00 61.24 H new ATOM 117 N LYS A 7 5.969 -3.914 1.970 1.00 52.01 N ATOM 118 CA LYS A 7 6.746 -3.387 3.085 1.00 24.42 C ATOM 119 C LYS A 7 7.360 -2.037 2.731 1.00 43.21 C ATOM 120 O LYS A 7 7.124 -1.501 1.648 1.00 71.10 O ATOM 121 CB LYS A 7 7.849 -4.374 3.476 1.00 61.13 C ATOM 122 CG LYS A 7 7.331 -5.623 4.167 1.00 73.30 C ATOM 123 CD LYS A 7 7.547 -5.560 5.670 1.00 44.34 C ATOM 124 CE LYS A 7 6.738 -4.438 6.303 1.00 73.55 C ATOM 125 NZ LYS A 7 5.274 -4.698 6.223 1.00 74.25 N ATOM 0 H LYS A 7 6.515 -4.439 1.287 1.00 52.01 H new ATOM 0 HA LYS A 7 6.073 -3.249 3.931 1.00 24.42 H new ATOM 0 HB2 LYS A 7 8.398 -4.666 2.581 1.00 61.13 H new ATOM 0 HB3 LYS A 7 8.557 -3.872 4.135 1.00 61.13 H new ATOM 0 HG2 LYS A 7 6.268 -5.742 3.956 1.00 73.30 H new ATOM 0 HG3 LYS A 7 7.837 -6.500 3.762 1.00 73.30 H new ATOM 0 HD2 LYS A 7 7.264 -6.512 6.119 1.00 44.34 H new ATOM 0 HD3 LYS A 7 8.606 -5.410 5.880 1.00 44.34 H new ATOM 0 HE2 LYS A 7 7.030 -4.324 7.347 1.00 73.55 H new ATOM 0 HE3 LYS A 7 6.968 -3.497 5.803 1.00 73.55 H new ATOM 0 HZ1 LYS A 7 4.819 -3.953 5.658 1.00 74.25 H new ATOM 0 HZ2 LYS A 7 5.109 -5.622 5.774 1.00 74.25 H new ATOM 0 HZ3 LYS A 7 4.869 -4.701 7.181 1.00 74.25 H new ATOM 139 N VAL A 8 8.151 -1.492 3.650 1.00 13.42 N ATOM 140 CA VAL A 8 8.801 -0.205 3.433 1.00 12.34 C ATOM 141 C VAL A 8 9.577 -0.195 2.122 1.00 64.35 C ATOM 142 O VAL A 8 10.325 -1.121 1.808 1.00 65.35 O ATOM 143 CB VAL A 8 9.760 0.141 4.588 1.00 63.13 C ATOM 144 CG1 VAL A 8 10.812 -0.946 4.751 1.00 1.44 C ATOM 145 CG2 VAL A 8 10.413 1.495 4.351 1.00 74.45 C ATOM 0 H VAL A 8 8.357 -1.922 4.552 1.00 13.42 H new ATOM 0 HA VAL A 8 8.011 0.545 3.389 1.00 12.34 H new ATOM 0 HB VAL A 8 9.184 0.198 5.512 1.00 63.13 H new ATOM 0 HG11 VAL A 8 11.481 -0.685 5.571 1.00 1.44 H new ATOM 0 HG12 VAL A 8 10.323 -1.896 4.969 1.00 1.44 H new ATOM 0 HG13 VAL A 8 11.387 -1.037 3.829 1.00 1.44 H new ATOM 0 HG21 VAL A 8 11.087 1.723 5.177 1.00 74.45 H new ATOM 0 HG22 VAL A 8 10.977 1.469 3.419 1.00 74.45 H new ATOM 0 HG23 VAL A 8 9.643 2.264 4.288 1.00 74.45 H new ATOM 155 N PRO A 9 9.398 0.876 1.335 1.00 13.53 N ATOM 156 CA PRO A 9 10.074 1.033 0.044 1.00 0.42 C ATOM 157 C PRO A 9 11.571 1.276 0.200 1.00 43.51 C ATOM 158 O PRO A 9 11.989 2.293 0.752 1.00 3.55 O ATOM 159 CB PRO A 9 9.393 2.261 -0.566 1.00 5.43 C ATOM 160 CG PRO A 9 8.891 3.036 0.604 1.00 61.15 C ATOM 161 CD PRO A 9 8.521 2.018 1.646 1.00 31.14 C ATOM 0 HA PRO A 9 9.994 0.136 -0.570 1.00 0.42 H new ATOM 0 HB2 PRO A 9 10.094 2.849 -1.159 1.00 5.43 H new ATOM 0 HB3 PRO A 9 8.578 1.973 -1.229 1.00 5.43 H new ATOM 0 HG2 PRO A 9 9.655 3.717 0.978 1.00 61.15 H new ATOM 0 HG3 PRO A 9 8.029 3.644 0.329 1.00 61.15 H new ATOM 0 HD2 PRO A 9 8.694 2.394 2.654 1.00 31.14 H new ATOM 0 HD3 PRO A 9 7.468 1.744 1.584 1.00 31.14 H new ATOM 169 N GLN A 10 12.373 0.337 -0.291 1.00 71.11 N ATOM 170 CA GLN A 10 13.824 0.450 -0.206 1.00 0.35 C ATOM 171 C GLN A 10 14.487 -0.085 -1.470 1.00 44.44 C ATOM 172 O GLN A 10 13.816 -0.379 -2.459 1.00 53.12 O ATOM 173 CB GLN A 10 14.345 -0.307 1.017 1.00 33.31 C ATOM 174 CG GLN A 10 13.574 -0.007 2.293 1.00 42.24 C ATOM 175 CD GLN A 10 14.187 -0.664 3.513 1.00 4.04 C ATOM 176 OE1 GLN A 10 13.985 -1.853 3.760 1.00 34.21 O ATOM 177 NE2 GLN A 10 14.943 0.109 4.285 1.00 32.53 N ATOM 0 H GLN A 10 12.042 -0.511 -0.752 1.00 71.11 H new ATOM 0 HA GLN A 10 14.075 1.506 -0.105 1.00 0.35 H new ATOM 0 HB2 GLN A 10 14.299 -1.378 0.818 1.00 33.31 H new ATOM 0 HB3 GLN A 10 15.395 -0.056 1.169 1.00 33.31 H new ATOM 0 HG2 GLN A 10 13.537 1.072 2.446 1.00 42.24 H new ATOM 0 HG3 GLN A 10 12.545 -0.348 2.180 1.00 42.24 H new ATOM 0 HE21 GLN A 10 15.084 1.090 4.043 1.00 32.53 H new ATOM 0 HE22 GLN A 10 15.383 -0.278 5.120 1.00 32.53 H new ATOM 186 N VAL A 11 15.810 -0.208 -1.432 1.00 44.32 N ATOM 187 CA VAL A 11 16.565 -0.708 -2.575 1.00 40.10 C ATOM 188 C VAL A 11 15.993 -2.029 -3.075 1.00 60.54 C ATOM 189 O VAL A 11 16.000 -2.306 -4.275 1.00 31.32 O ATOM 190 CB VAL A 11 18.052 -0.905 -2.223 1.00 54.13 C ATOM 191 CG1 VAL A 11 18.838 -1.340 -3.451 1.00 33.24 C ATOM 192 CG2 VAL A 11 18.633 0.371 -1.633 1.00 15.02 C ATOM 0 H VAL A 11 16.381 0.032 -0.622 1.00 44.32 H new ATOM 0 HA VAL A 11 16.482 0.042 -3.362 1.00 40.10 H new ATOM 0 HB VAL A 11 18.129 -1.693 -1.474 1.00 54.13 H new ATOM 0 HG11 VAL A 11 19.886 -1.474 -3.183 1.00 33.24 H new ATOM 0 HG12 VAL A 11 18.436 -2.281 -3.826 1.00 33.24 H new ATOM 0 HG13 VAL A 11 18.756 -0.577 -4.225 1.00 33.24 H new ATOM 0 HG21 VAL A 11 19.684 0.214 -1.390 1.00 15.02 H new ATOM 0 HG22 VAL A 11 18.545 1.180 -2.358 1.00 15.02 H new ATOM 0 HG23 VAL A 11 18.087 0.635 -0.727 1.00 15.02 H new ATOM 202 N SER A 12 15.498 -2.843 -2.148 1.00 14.51 N ATOM 203 CA SER A 12 14.924 -4.138 -2.494 1.00 40.31 C ATOM 204 C SER A 12 13.433 -4.009 -2.792 1.00 63.45 C ATOM 205 O SER A 12 12.717 -3.258 -2.130 1.00 3.31 O ATOM 206 CB SER A 12 15.144 -5.137 -1.357 1.00 31.12 C ATOM 207 OG SER A 12 14.658 -6.422 -1.706 1.00 0.33 O ATOM 0 H SER A 12 15.483 -2.628 -1.151 1.00 14.51 H new ATOM 0 HA SER A 12 15.426 -4.503 -3.390 1.00 40.31 H new ATOM 0 HB2 SER A 12 16.207 -5.198 -1.123 1.00 31.12 H new ATOM 0 HB3 SER A 12 14.639 -4.786 -0.457 1.00 31.12 H new ATOM 0 HG SER A 12 14.812 -7.043 -0.963 1.00 0.33 H new ATOM 213 N THR A 13 12.971 -4.749 -3.796 1.00 21.22 N ATOM 214 CA THR A 13 11.567 -4.719 -4.184 1.00 53.52 C ATOM 215 C THR A 13 11.236 -5.857 -5.142 1.00 62.31 C ATOM 216 O THR A 13 12.113 -6.431 -5.789 1.00 11.21 O ATOM 217 CB THR A 13 11.197 -3.379 -4.850 1.00 21.43 C ATOM 218 OG1 THR A 13 12.378 -2.730 -5.333 1.00 62.35 O ATOM 219 CG2 THR A 13 10.477 -2.468 -3.868 1.00 2.44 C ATOM 0 H THR A 13 13.550 -5.376 -4.355 1.00 21.22 H new ATOM 0 HA THR A 13 10.984 -4.836 -3.270 1.00 53.52 H new ATOM 0 HB THR A 13 10.529 -3.586 -5.686 1.00 21.43 H new ATOM 0 HG1 THR A 13 12.135 -1.880 -5.756 1.00 62.35 H new ATOM 0 HG21 THR A 13 10.226 -1.528 -4.360 1.00 2.44 H new ATOM 0 HG22 THR A 13 9.563 -2.953 -3.524 1.00 2.44 H new ATOM 0 HG23 THR A 13 11.125 -2.269 -3.015 1.00 2.44 H new ATOM 227 N PRO A 14 9.941 -6.194 -5.238 1.00 24.34 N ATOM 228 CA PRO A 14 9.465 -7.267 -6.116 1.00 24.11 C ATOM 229 C PRO A 14 9.580 -6.902 -7.592 1.00 4.11 C ATOM 230 O PRO A 14 8.970 -5.937 -8.053 1.00 45.43 O ATOM 231 CB PRO A 14 7.996 -7.426 -5.717 1.00 61.13 C ATOM 232 CG PRO A 14 7.609 -6.100 -5.161 1.00 11.35 C ATOM 233 CD PRO A 14 8.842 -5.554 -4.496 1.00 44.51 C ATOM 0 HA PRO A 14 10.053 -8.178 -6.002 1.00 24.11 H new ATOM 0 HB2 PRO A 14 7.379 -7.691 -6.576 1.00 61.13 H new ATOM 0 HB3 PRO A 14 7.870 -8.217 -4.978 1.00 61.13 H new ATOM 0 HG2 PRO A 14 7.263 -5.432 -5.950 1.00 11.35 H new ATOM 0 HG3 PRO A 14 6.792 -6.200 -4.446 1.00 11.35 H new ATOM 0 HD2 PRO A 14 8.889 -4.467 -4.566 1.00 44.51 H new ATOM 0 HD3 PRO A 14 8.872 -5.806 -3.436 1.00 44.51 H new ATOM 241 N THR A 15 10.366 -7.680 -8.330 1.00 3.10 N ATOM 242 CA THR A 15 10.562 -7.438 -9.754 1.00 13.22 C ATOM 243 C THR A 15 10.150 -8.651 -10.579 1.00 72.24 C ATOM 244 O THR A 15 10.854 -9.662 -10.611 1.00 14.32 O ATOM 245 CB THR A 15 12.029 -7.091 -10.068 1.00 62.25 C ATOM 246 OG1 THR A 15 12.240 -7.091 -11.485 1.00 14.31 O ATOM 247 CG2 THR A 15 12.973 -8.086 -9.411 1.00 23.42 C ATOM 0 H THR A 15 10.877 -8.483 -7.965 1.00 3.10 H new ATOM 0 HA THR A 15 9.931 -6.590 -10.021 1.00 13.22 H new ATOM 0 HB THR A 15 12.237 -6.098 -9.669 1.00 62.25 H new ATOM 0 HG1 THR A 15 13.175 -6.868 -11.677 1.00 14.31 H new ATOM 0 HG21 THR A 15 14.003 -7.820 -9.647 1.00 23.42 H new ATOM 0 HG22 THR A 15 12.831 -8.064 -8.331 1.00 23.42 H new ATOM 0 HG23 THR A 15 12.762 -9.088 -9.784 1.00 23.42 H new ATOM 255 N LEU A 16 9.006 -8.546 -11.247 1.00 45.25 N ATOM 256 CA LEU A 16 8.501 -9.635 -12.075 1.00 73.32 C ATOM 257 C LEU A 16 7.736 -9.095 -13.279 1.00 51.22 C ATOM 258 O LEU A 16 7.470 -7.897 -13.371 1.00 53.44 O ATOM 259 CB LEU A 16 7.594 -10.551 -11.250 1.00 45.30 C ATOM 260 CG LEU A 16 7.554 -12.018 -11.678 1.00 24.24 C ATOM 261 CD1 LEU A 16 6.993 -12.149 -13.085 1.00 41.10 C ATOM 262 CD2 LEU A 16 8.943 -12.636 -11.596 1.00 13.34 C ATOM 0 H LEU A 16 8.411 -7.718 -11.231 1.00 45.25 H new ATOM 0 HA LEU A 16 9.354 -10.208 -12.437 1.00 73.32 H new ATOM 0 HB2 LEU A 16 7.915 -10.506 -10.209 1.00 45.30 H new ATOM 0 HB3 LEU A 16 6.579 -10.154 -11.288 1.00 45.30 H new ATOM 0 HG LEU A 16 6.897 -12.557 -10.996 1.00 24.24 H new ATOM 0 HD11 LEU A 16 6.972 -13.200 -13.372 1.00 41.10 H new ATOM 0 HD12 LEU A 16 5.981 -11.745 -13.112 1.00 41.10 H new ATOM 0 HD13 LEU A 16 7.623 -11.595 -13.781 1.00 41.10 H new ATOM 0 HD21 LEU A 16 8.895 -13.680 -11.904 1.00 13.34 H new ATOM 0 HD22 LEU A 16 9.622 -12.094 -12.254 1.00 13.34 H new ATOM 0 HD23 LEU A 16 9.308 -12.577 -10.571 1.00 13.34 H new TER 274 LEU A 16